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MMsINC code: MMs03423185

Type: Neutral
Formula: C₂₁H₃₂N₂

SMILES:

N1(CCN(CC1)C\C=C/c1ccccc1)C1CCC(CC1)CC

InChI:

InChI=1/C21H32N2/c1-2-19-10-12-21(13-11-19)23-17-15-22(16-18-23)14-6-9-20-7-4-3-5-8-20/h3-9,19,21H,2,10-18H2,1H3/b9-6-/t19-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.045 kcal/mol

Physical Properties
Molecular Weight: 312.501 g/mol	logS: -4.31046	SlogP: 4.2862	Reactive groups: 0

Topological Properties
Globularity: 0.0849009	Sterimol/B1: 2.3723	Sterimol/B2: 3.47032	Sterimol/B3: 4.18146
Sterimol/B4: 6.33369	Sterimol/L: 17.2

Surface and Volume Properties
Accessible surface: 610.094	Positive charged surface: 444.735	Negative charged surface: 165.359	Volume: 347.25
Hydrophobic surface: 571.961	Hydrophilic surface: 38.133

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03423186
PUBCHEM-ZINC05864697